[6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate

C14H19FN2O5 — CID 169034542

IUPAC[6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCCCCCC(=O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C14H19FN2O5/c1-9(2)13(20)22-7-5-3-4-6-11(18)17-8-10(15)12(19)16-14(17)21/h8-9H,3-7H2,1-2H3,(H,16,19,21)
InChIKeyZJZLNVXWHPNVHS-UHFFFAOYSA-N
MW314.31 g/mol
LogP1.08
Rot. Bonds7

About [6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate

[6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate (PubChem CID 169034542) has the molecular formula C14H19FN2O5 and a molecular weight of 314.31 g/mol. Its IUPAC name is [6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate.

Molecular Properties

Compound Name[6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate
PubChem CID169034542
Molecular FormulaC14H19FN2O5
Molecular Weight314.31 g/mol
Exact Mass314.13
IUPAC Name[6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCCCCCC(=O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C14H19FN2O5/c1-9(2)13(20)22-7-5-3-4-6-11(18)17-8-10(15)12(19)16-14(17)21/h8-9H,3-7H2,1-2H3,(H,16,19,21)
InChIKeyZJZLNVXWHPNVHS-UHFFFAOYSA-N
XLogP1.08
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate?
The IUPAC name of [6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate (CID 169034542) is [6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate.
What is the SMILES notation for [6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate?
The canonical SMILES for [6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate is CC(C)C(=O)OCCCCCC(=O)n1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of [6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate?
The InChIKey is ZJZLNVXWHPNVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O5/c1-9(2)13(20)22-7-5-3-4-6-11(18)17-8-10(15)12(19)16-14(17)21/h8-9H,3-7H2,1-2H3,(H,16,19,21).
What are the key properties of [6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate?
[6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate has a molecular weight of 314.31 g/mol, XLogP of 1.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylpropanoate is sourced from PubChem (CID 169034542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).